potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid

C13H29KN3O6S+ — CID 126468089

IUPACpotassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid
SMILESCCN(CC(O)CN(C)CC(O)CN1CCOCC1)S(=O)(=O)O.[K+]
InChIInChI=1S/C13H29N3O6S.K/c1-3-16(23(19,20)21)11-13(18)9-14(2)8-12(17)10-15-4-6-22-7-5-15;/h12-13,17-18H,3-11H2,1-2H3,(H,19,20,21);/q;+1
InChIKeyUOYHPEYKAZQHIF-UHFFFAOYSA-N
MW394.56 g/mol
LogP-4.90
Rot. Bonds10

About potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid

potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid (PubChem CID 126468089) has the molecular formula C13H29KN3O6S+ and a molecular weight of 394.56 g/mol. Its IUPAC name is potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid.

Molecular Properties

Compound Namepotassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid
PubChem CID126468089
Molecular FormulaC13H29KN3O6S+
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Namepotassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid
SMILESCCN(CC(O)CN(C)CC(O)CN1CCOCC1)S(=O)(=O)O.[K+]
InChIInChI=1S/C13H29N3O6S.K/c1-3-16(23(19,20)21)11-13(18)9-14(2)8-12(17)10-15-4-6-22-7-5-15;/h12-13,17-18H,3-11H2,1-2H3,(H,19,20,21);/q;+1
InChIKeyUOYHPEYKAZQHIF-UHFFFAOYSA-N
XLogP-4.90
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 5-4.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid?
The IUPAC name of potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid (CID 126468089) is potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid.
What is the SMILES notation for potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid?
The canonical SMILES for potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid is CCN(CC(O)CN(C)CC(O)CN1CCOCC1)S(=O)(=O)O.[K+].
What is the InChIKey of potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid?
The InChIKey is UOYHPEYKAZQHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O6S.K/c1-3-16(23(19,20)21)11-13(18)9-14(2)8-12(17)10-15-4-6-22-7-5-15;/h12-13,17-18H,3-11H2,1-2H3,(H,19,20,21);/q;+1.
What are the key properties of potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid?
potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid has a molecular weight of 394.56 g/mol, XLogP of -4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid is sourced from PubChem (CID 126468089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).